tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate

C18H31N3O2 — CID 103905921

IUPACtert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate
SMILESC#CCN1CCC(NCC(NC(=O)OC(C)(C)C)C2CC2)CC1
InChIInChI=1S/C18H31N3O2/c1-5-10-21-11-8-15(9-12-21)19-13-16(14-6-7-14)20-17(22)23-18(2,3)4/h1,14-16,19H,6-13H2,2-4H3,(H,20,22)
InChIKeyFCTXECQSROKNTF-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.98
Rot. Bonds6

About tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate

tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate (PubChem CID 103905921) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate
PubChem CID103905921
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate
SMILESC#CCN1CCC(NCC(NC(=O)OC(C)(C)C)C2CC2)CC1
InChIInChI=1S/C18H31N3O2/c1-5-10-21-11-8-15(9-12-21)19-13-16(14-6-7-14)20-17(22)23-18(2,3)4/h1,14-16,19H,6-13H2,2-4H3,(H,20,22)
InChIKeyFCTXECQSROKNTF-UHFFFAOYSA-N
XLogP1.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(1-acetylpiperidin-4-yl)amino]-1-cyclopropylethyl]carbamate
CID 103872239
tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate
CID 103872279
tert-butyl N-[1-cyclopropyl-2-[(4-hydroxycyclohexyl)amino]ethyl]carbamate
CID 107243978
tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate
CID 104955545
tert-butyl N-[1-cyclopropyl-2-[(2,6-dimethylcyclohexyl)amino]ethyl]carbamate
CID 107243980
tert-butyl N-[1-cyclopropyl-2-[(3,3-dimethylcyclohexyl)amino]ethyl]carbamate
CID 107244003
tert-butyl N-[1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]propan-2-yl]carbamate
CID 107248008
tert-butyl 1-prop-2-ynylpiperidine-4-carboxylate
CID 126454918
tert-butyl N-[1-cyclopropyl-2-[(2-ethylcyclohexyl)amino]ethyl]carbamate
CID 107244035
tert-butyl N-[1-cyclopropyl-2-[(2-ethyl-2-methyloxan-4-yl)amino]ethyl]carbamate
CID 107243982
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-[1-cyclopropyl-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]ethyl]carbamate
CID 103905930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate (CID 103905921) is tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate is C#CCN1CCC(NCC(NC(=O)OC(C)(C)C)C2CC2)CC1.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate?
The InChIKey is FCTXECQSROKNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-10-21-11-8-15(9-12-21)19-13-16(14-6-7-14)20-17(22)23-18(2,3)4/h1,14-16,19H,6-13H2,2-4H3,(H,20,22).
What are the key properties of tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate?
tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 103905921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).